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本文将一维重复单胞体系本征方程的因子分解方法向二维体系作了一般的推广,从而解决了一些由重复单胞构成的二维大分子体系的能谱问题。利用因子分解法,我们研究了石墨类二维平面分子边缘的化学反应活性以及体系的电子结构、导电性与分子尺度的关系。结果表明,对于石墨类分子,边界效应是非常显著的,且体系的反应活性、导电机制与边界的结构紧密相关。
In this paper, the method of factorization of the eigenvalue equation of a one-dimensional repetitive unit cell is generalized to a two-dimensional system, thus solving the problem of the energy spectrum of some two-dimensional macromolecular system composed of repeating unit cells. Using the factorization method, we study the chemical reaction activity at the edge of two-dimensional planar graphite molecules and the electronic structure, conductivity and molecular scale. The results show that for graphite molecules, the boundary effect is very significant, and the reactivity of the system, the conductive mechanism and the boundary structure are closely related.